3-tert-butyl-6-(4-(2,4,5-trifluorophenyl)oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine

ID: ALA212968

Chembl Id: CHEMBL212968

Cas Number: 668990-94-1

PubChem CID: 9999342

Max Phase: Preclinical

Molecular Formula: C19H15F3N4O

Molecular Weight: 372.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12

Standard InChI:  InChI=1S/C19H15F3N4O/c1-19(2,3)18-25-24-15-5-4-10(8-26(15)18)17-16(23-9-27-17)11-6-13(21)14(22)7-12(11)20/h4-9H,1-3H3

Standard InChI Key:  VNZJNPIWZYMGAO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA212968

   1,2,4-Triazolo[4,3-A]pyridine, 3-(1,1-dimethylethyl)-6-[4-(2,4,5-trifluorophenyl)-5-oxazolyl]-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 372.35

Molecular Weight (Monoisotopic): 372.1198

AlogP: 4.77

#Rotatable Bonds: 2

Polar Surface Area: 56.22

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.43

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -1.44

References

1. McClure KF, Letavic MA, Kalgutkar AS, Gabel CA, Audoly L, Barberia JT, Braganza JF, Carter D, Carty TJ, Cortina SR, Dombroski MA, Donahue KM, Elliott NC, Gibbons CP, Jordan CK, Kuperman AV, Labasi JM, Laliberte RE, McCoy JM, Naiman BM, Nelson KL, Nguyen HT, Peese KM, Sweeney FJ, Taylor TJ, Trebino CE, Abramov YA, Laird ER, Volberg WA, Zhou J, Bach J, Lombardo F..  (2006)  Structure-activity relationships of triazolopyridine oxazole p38 inhibitors: identification of candidates for clinical development.,  16  (16): [PMID:16759861] [10.1016/j.bmcl.2006.05.056]

Source

Source(1):

• Scientific Literature